(4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C12H10FN3OS — CID 135950582

IUPAC(4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CS[C@@H](c2ccccc2F)c2cn[nH]c2N1
InChIInChI=1S/C12H10FN3OS/c13-9-4-2-1-3-7(9)11-8-5-14-16-12(8)15-10(17)6-18-11/h1-5,11H,6H2,(H2,14,15,16,17)/t11-/m0/s1
InChIKeyKVFJDVAXYNMSPX-NSHDSACASA-N
MW263.30 g/mol
LogP2.32
Rot. Bonds1

About (4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135950582) has the molecular formula C12H10FN3OS and a molecular weight of 263.30 g/mol. Its IUPAC name is (4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135950582
Molecular FormulaC12H10FN3OS
Molecular Weight263.30 g/mol
Exact Mass263.05
IUPAC Name(4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CS[C@@H](c2ccccc2F)c2cn[nH]c2N1
InChIInChI=1S/C12H10FN3OS/c13-9-4-2-1-3-7(9)11-8-5-14-16-12(8)15-10(17)6-18-11/h1-5,11H,6H2,(H2,14,15,16,17)/t11-/m0/s1
InChIKeyKVFJDVAXYNMSPX-NSHDSACASA-N
XLogP2.32
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135950582) is (4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is O=C1CS[C@@H](c2ccccc2F)c2cn[nH]c2N1.
What is the InChIKey of (4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is KVFJDVAXYNMSPX-NSHDSACASA-N. The full InChI is InChI=1S/C12H10FN3OS/c13-9-4-2-1-3-7(9)11-8-5-14-16-12(8)15-10(17)6-18-11/h1-5,11H,6H2,(H2,14,15,16,17)/t11-/m0/s1.
What are the key properties of (4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 263.30 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135950582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).